MMsINC Database Search


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MMsINC code: MMs00342296

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1c(cccc1Cl)CNCCN1CCOCC1

InChI:

InChI=1/C13H18Cl2N2O/c14-12-3-1-2-11(13(12)15)10-16-4-5-17-6-8-18-9-7-17/h1-3,16H,4-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1723 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -2.78333	SlogP: 2.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0495138	Sterimol/B1: 2.46555	Sterimol/B2: 2.82589	Sterimol/B3: 4.26204
Sterimol/B4: 5.81212	Sterimol/L: 15.7129

Surface and Volume Properties
Accessible surface: 516.49	Positive charged surface: 336.142	Negative charged surface: 180.348	Volume: 266
Hydrophobic surface: 481.116	Hydrophilic surface: 35.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00342297
ASINEX-ZINC04488552